ACADSTAFF UGM
| Title | : | Revisiting Structure and Dynamics of Ag(I) in 18% Aqueous Ammonia : Quantum Mechanical Charge Field (QMCF) Molecular Dynamics Simulation Study. |
| Author | : |
Dr.rer.nat. Niko Prasetyo, S.Si., M.Sc. (1) Dr.rer.nat. Ria Armunanto, S.Si, M.Si. (2) |
| Date | : | 16 2016 |
| Keyword | : | qmcf ,molecular dynamics simulation,ag(I),18.4% aqueous ammonia qmcf ,molecular dynamics simulation,ag(I),18.4% aqueous ammonia |
| Abstract | : | Structures and dynamics of Ag+ in 18.6% aqueous ammonia have been studied using Quantum Mechanical Charge Field Molecular Dynamics (QMCF-MD) simulation at the Hartree–Fock (HF) level theory employing LANL2DZ ECP basis set for Ag+ and Dunning DZP for solvent molecules. Structural properties are in excellent agreement with previous QM/MM and experiments studies. [Ag(NH3)2(H2O)3]+ was found as dominant species during simulation time. For 20 ps of simulation time, a labile first solvation shell was observed with both fast ammonia and water ligands exchanges. QMCF-MD framework describes first solvation shell more labile than conventional QM/MM MD simulation. |
| Group of Knowledge | : | Kimia |
| Original Language | : | English |
| Level | : | Internasional |
| Status | : |
Published
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|---|---|---|
| 1 |
1-s2_0-S0009261416301956-main.pdf
Document Type : Bukti Published
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